22247516
  -OEChem-12042202233D

 19 19  0     0  0  0  0  0  0999 V2000
    0.5443   -2.2333    0.0347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1301   -1.6107   -0.0896 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9362    1.0376   -0.0796 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1030    0.0966    0.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1558   -0.9249    0.0403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.6135   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6921    1.4296    0.1153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131    0.7195   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6659    1.7411    0.0514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5278   -0.2007    0.1772 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5247    0.5587   -0.3181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4002    2.2514    0.1847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9727    2.7836    0.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8040   -1.1318    0.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2512   -2.7910   -0.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0141   -1.2060   -0.1268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0305    2.0056   -0.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5545    0.2329   -0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3495    1.4914   -0.8421 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  2  0  0  0  0
 10 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22247516

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.53
10 -0.18
11 -0.3
12 0.15
13 0.15
14 0.15
15 0.45
16 0.45
17 0.45
18 0.15
19 0.15
2 -0.53
3 -0.53
4 0.03
5 0.08
6 0.08
7 -0.15
8 0.08
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 donor
1 11 hydrophobe
1 2 donor
1 3 donor
6 4 5 6 7 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
30

> <PUBCHEM_CONFORMER_ID>
0153785C00000001

> <PUBCHEM_MMFF94_ENERGY>
29.0544

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.381

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18337665425101206711
12423570 1 17894917265299192205
12897270 3 18411982434072390020
13380535 76 18338230462414280971
14325111 11 18410293614398177380
16945 1 18339638940956703865
193761 8 17546446678644454672
20645476 183 17895212025095059142
20871998 184 18201161069339936142
21040471 1 18267299828992288368
23235685 24 18410286974004425253
23402655 69 18124014751723504453
23463225 33 18262513681158092746
23552423 10 18189052165137129260
23559900 14 18343866611591576924
241688 4 16249690241088571035
2748010 2 18267014149358814813
369184 2 16008748004885350960
5084963 1 18058733653008308050
528886 8 18411132528521297872
53812653 166 18342735212934553625
6333449 129 18341609360683788104

> <PUBCHEM_SHAPE_MULTIPOLES>
208.77
3.99
1.9
0.61
1.85
0.46
0
-0.61
0.34
-0.61
-0.02
0.08
-0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
440.399

> <PUBCHEM_SHAPE_VOLUME>
117.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$